Density functional theory for doped TiO2: current research strategies and advancements

Abstract

Since the inception of the density functional theory (DFT) by Hohenberg and Kohn in 1964, it rapidly became an indispensable theoretical tool across various disciplines, such as chemistry, biology, and materials science, among others. This theory has ushered in a new era of computational research, paving the way for substantial advancements in fundamental understanding. Today, DFT is routinely employed for a diverse range of applications, such as probing new material properties and providing a profound understanding of the mechanisms underlying physical, chemical, and biological processes. Even after decades of active utilization, the improvement of DFT principles has never been slowed down, meaning that more accurate theoretical results are continuously generated with time. This work highlights the latest achievements acquired by DFT in the specific research field, namely the theoretical investigations of doped TiO₂systems, which have not been comprehensively reviewed and summarized yet. Successful progress in this niche is currently hard to imagine without the support by DFT. It can accurately reveal new TiO₂properties after introducing the desired dopant and help to find the optimal system design for a specific application prior to proceeding to more time-consuming and expensive experimental research. Hence, by evaluating a selection of the most recent research studies, we aim to highlight the pertinent aspects of DFT as they relate to the study of doped TiO₂systems. We also aim to shed light on the strengths and weaknesses of DFT and present the primary strategies employed thus far to predict the properties of various doped TiO₂systems reliably.

Keywords: DFT; ab initio modelling; band gap engineering; first principles calculations; titanium dioxide.